Magnetoelectric properties of the multiferroic CuCrO studied by means of ab initio calculations and Monte Carlo simulations
arXiv:1710.07538 · doi:10.1103/PhysRevB.96.064431
Abstract
Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO below its Néel temperature , we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo simulations. Exchange interactions up to the third nearest neighbors in the plane, inter-layer interaction and single ion anisotropy constants in CuCrO are estimated by series of density functional theory calculations. In particular, our results evidence a hard axis along the [110] direction due to the lattice distortion that takes place along this direction below . Our Monte Carlo simulations indicate that the system possesses a Néel temperature K very close to the ones reported experimentally ( K). Also we show that the ground state is a proper-screw magnetic configuration with an incommensurate propagation vector pointing along the [110] direction. Moreover, our work reports the emergence of spin helicity below which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model. We confirm the electric control of spin helicity by simulating - hysteresis loops at various temperatures.
arXiv comment6 pages, 8 figures
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